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MMsINC code: MMs02408429

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccccc1OC)c(O)cc2

InChI:

InChI=1/C17H14N2O5S/c1-24-16-5-3-2-4-14(16)18-19-17-13-8-7-12(25(21,22)23)10-11(13)6-9-15(17)20/h2-10,20H,1H3,(H,21,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.382 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -4.89406	SlogP: 3.6504	Reactive groups: 0

Topological Properties
Globularity: 0.0098446	Sterimol/B1: 2.75947	Sterimol/B2: 2.85747	Sterimol/B3: 3.972
Sterimol/B4: 7.00071	Sterimol/L: 16.6199

Surface and Volume Properties
Accessible surface: 583.419	Positive charged surface: 312.985	Negative charged surface: 257.931	Volume: 306.75
Hydrophobic surface: 428.629	Hydrophilic surface: 154.79

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02408430
NCID-ZINC04804142